How To Install librdkit1 on Ubuntu 18.04

In this tutorial we learn how to install librdkit1 on Ubuntu 18.04. librdkit1 is Collection of cheminformatics and machine-learning software (shared libraries)

Introduction

In this tutorial we learn how to install librdkit1 on Ubuntu 18.04.

What is librdkit1

librdkit1 is:

RDKit is a Python/C++ based cheminformatics and machine-learning software environment. Features Include:

  • Chemical reaction handling and transforms
  • Substructure searching with SMARTS
  • Canonical SMILES
  • Molecule-molecule alignment
  • Large number of molecular descriptors, including topological, compositional, EState, SlogP/SMR, VSA and Feature-map vectors
  • Fragmentation using RECAP rules
  • 2D coordinate generation and depiction, including constrained depiction
  • 3D coordinate generation using geometry embedding
  • UFF and MMFF94 forcefields
  • Chirality support, including calculation of (R/S) stereochemistry codes
  • 2D pharmacophore searching
  • Fingerprinting, including Daylight-like, atom pairs, topological torsions, Morgan alogrithm and MACCS keys
  • Calculation of shape similarity
  • Multi-molecule maximum common substructure
  • Machine-learning via clustering and information theory algorithms
  • Gasteiger-Marsili partial charge calculation

File formats RDKit supports include MDL Mol, PDB, SDF, TDT, SMILES and RDKit binary format.

This package contains the shared libraries.

There are three methods to install librdkit1 on Ubuntu 18.04. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.

Install librdkit1 Using apt-get

Update apt database with apt-get using the following command.

sudo apt-get update

After updating apt database, We can install librdkit1 using apt-get by running the following command:

sudo apt-get -y install librdkit1

Install librdkit1 Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install librdkit1 using apt by running the following command:

sudo apt -y install librdkit1

Install librdkit1 Using aptitude

If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Ubuntu. Update apt database with aptitude using the following command.

sudo aptitude update

After updating apt database, We can install librdkit1 using aptitude by running the following command:

sudo aptitude -y install librdkit1

How To Uninstall librdkit1 on Ubuntu 18.04

To uninstall only the librdkit1 package we can use the following command:

sudo apt-get remove librdkit1

Uninstall librdkit1 And Its Dependencies

To uninstall librdkit1 and its dependencies that are no longer needed by Ubuntu 18.04, we can use the command below:

sudo apt-get -y autoremove librdkit1

Remove librdkit1 Configurations and Data

To remove librdkit1 configuration and data from Ubuntu 18.04 we can use the following command:

sudo apt-get -y purge librdkit1

Remove librdkit1 configuration, data, and all of its dependencies

We can use the following command to remove librdkit1 configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge librdkit1

References

Summary

In this tutorial we learn how to install librdkit1 package on Ubuntu 18.04 using different package management tools: apt, apt-get and aptitude.